We present a first-principles study of Fe(NO<InlineEquation ID="IEq5"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>)<InlineEquation ID="IEq6"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>-functionalized monolayer germanene, focusing on its structural stability, electronic structure, magnetism, and spin-dependent thermoelectric transport. Fe(NO<InlineEquation ID="IEq7"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>)<InlineEquation ID="IEq8"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> is weakly adsorbed on germanene and preserves the buckled honeycomb lattice, indicating a physisorption-dominated interaction. Nevertheless, interfacial charge transfer produces moderate p-type doping and induces a total magnetic moment of 4.3 <InlineEquation ID="IEq9"> <EquationSource Format="TEX">$\mu _B$</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>μ</mi> <mi>B</mi> </msub> </math></EquationSource> </InlineEquation>, mainly localized on the Fe atom. Bader charge analysis confirms a net electron transfer of about 0.71 e from germanene to Fe(NO<InlineEquation ID="IEq10"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>)<InlineEquation ID="IEq11"> <EquationSource Format="TEX">$_3$</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>, with stronger charge depletion in the upper Ge sublayer near the adsorption interface. Band-unfolding and projected density of states analyses show that the Dirac cone of germanene is largely retained, while Fe-derived spin-polarized 3d states emerge near the Fermi level. These electronic changes lead to spin-dependent transport coefficients, a modified Seebeck response, and enhanced <InlineEquation ID="IEq12"> <EquationSource Format="TEX">$PF/\tau $</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>P</mi> <mi>F</mi> <mo stretchy="false">/</mo> <mi>τ</mi> </mrow> </math></EquationSource> </InlineEquation> and electronic figure of merit <InlineEquation ID="IEq13"> <EquationSource Format="TEX">$ZT_e$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>Z</mi> <msub> <mi>T</mi> <mi>e</mi> </msub> </mrow> </math></EquationSource> </InlineEquation>. The results highlight superhalogen adsorption as a noncovalent strategy for introducing coupled charge-transfer, magnetic, and spin-dependent thermoelectric functionalities into germanene.

Electronic, magnetic, and spin-dependent thermoelectric transport properties of Fe(NO$_3$)$_3$-adsorbed monolayer germanene

期刊论文
发表日期：

2026年6月19日

查看全文

Nguyen Thi Han,
Vo Khuong Dien

摘要

We present a first-principles study of Fe(NO $_3$ $_{3}$ ) $_3$ $_{3}$ -functionalized monolayer germanene, focusing on its structural stability, electronic structure, magnetism, and spin-dependent thermoelectric transport. Fe(NO $_3$ $_{3}$ ) $_3$ $_{3}$ is weakly adsorbed on germanene and preserves the buckled honeycomb lattice, indicating a physisorption-dominated interaction. Nevertheless, interfacial charge transfer produces moderate p-type doping and induces a total magnetic moment of 4.3 $\mu _B$ $μ_{B}$ , mainly localized on the Fe atom. Bader charge analysis confirms a net electron transfer of about 0.71 e from germanene to Fe(NO $_3$ $_{3}$ ) $_3$ $_{3}$ , with stronger charge depletion in the upper Ge sublayer near the adsorption interface. Band-unfolding and projected density of states analyses show that the Dirac cone of germanene is largely retained, while Fe-derived spin-polarized 3d states emerge near the Fermi level. These electronic changes lead to spin-dependent transport coefficients, a modified Seebeck response, and enhanced $PF/\tau $ $P F / τ$ and electronic figure of merit $ZT_e$ $Z T_{e}$ . The results highlight superhalogen adsorption as a noncovalent strategy for introducing coupled charge-transfer, magnetic, and spin-dependent thermoelectric functionalities into germanene.

Electronic, magnetic, and spin-dependent thermoelectric transport properties of Fe(NO\(_3\))\(_3\)-adsorbed monolayer germanene

摘要